2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C25H25ClFN5O2 — CID 126531333

IUPAC2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1nc(CO)ccc1F
InChIInChI=1S/C25H25ClFN5O2/c1-4-20(23-19(27)7-6-16(13-33)31-23)32-22-17-9-14(5-8-21(17)28-12-18(22)26)15-10-29-24(30-11-15)25(2,3)34/h5-12,20,33-34H,4,13H2,1-3H3,(H,28,32)
InChIKeySNXKZSSJRPVQHR-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.16
Rot. Bonds7

About 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 126531333) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531333
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1nc(CO)ccc1F
InChIInChI=1S/C25H25ClFN5O2/c1-4-20(23-19(27)7-6-16(13-33)31-23)32-22-17-9-14(5-8-21(17)28-12-18(22)26)15-10-29-24(30-11-15)25(2,3)34/h5-12,20,33-34H,4,13H2,1-3H3,(H,28,32)
InChIKeySNXKZSSJRPVQHR-UHFFFAOYSA-N
XLogP5.16
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 126531333) is 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is CCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1nc(CO)ccc1F.
What is the InChIKey of 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is SNXKZSSJRPVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-4-20(23-19(27)7-6-16(13-33)31-23)32-22-17-9-14(5-8-21(17)28-12-18(22)26)15-10-29-24(30-11-15)25(2,3)34/h5-12,20,33-34H,4,13H2,1-3H3,(H,28,32).
What are the key properties of 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 481.96 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[1-[3-fluoro-6-(hydroxymethyl)-2-pyridinyl]propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).